trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol

C13H23N2O+ — CID 102090193

IUPACtrans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol
SMILESCCCC[n+]1ccn([C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C13H23N2O/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16/h9-13,16H,2-8H2,1H3/q+1/t12-,13-/m0/s1
InChIKeyLEOGGROJIPUPEH-STQMWFEESA-N
MW223.34 g/mol
LogP2.05
Rot. Bonds4

About trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol

trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol (PubChem CID 102090193) has the molecular formula C13H23N2O+ and a molecular weight of 223.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol
PubChem CID102090193
Molecular FormulaC13H23N2O+
Molecular Weight223.34 g/mol
Exact Mass223.18
IUPAC Nametrans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol
SMILESCCCC[n+]1ccn([C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C13H23N2O/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16/h9-13,16H,2-8H2,1H3/q+1/t12-,13-/m0/s1
InChIKeyLEOGGROJIPUPEH-STQMWFEESA-N
XLogP2.05
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol (CID 102090193) is trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol is CCCC[n+]1ccn([C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol?
The InChIKey is LEOGGROJIPUPEH-STQMWFEESA-N. The full InChI is InChI=1S/C13H23N2O/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16/h9-13,16H,2-8H2,1H3/q+1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol?
trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol has a molecular weight of 223.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 102090193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).